# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:19:35 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: methyl (4-{5-chloro-2-[({3-[5-chloro-2-(2,3-dihydro-1H-tetrazol-1-yl)phenyl]propanoyl}amino)methyl]-1H-imidazol-4-yl}phenyl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 OTJ  OTJ  'methyl (4-{5-chloro-2-[({3-[5-chloro-2-(2,3-dihydro-1H-tetrazol-1-yl)phenyl]propanoyl}amino)methyl]-1H-imidazol-4-yl}phenyl)carbamate'  ligand  57  35  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OTJ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OTJ  C1    C   CR16  0  -0.291   -4.4911  -0.1413  -0.6788
 OTJ  C2    C   CR16  0  -0.320   -5.0380   1.2770   1.1576
 OTJ  C3    C   CR16  0  -0.284    6.5092  -1.7936   1.2585
 OTJ  C4    C   CR16  0  -0.302   -5.5812  -0.9509  -0.4062
 OTJ  C5    C   CR16  0  -0.328   -6.1299   0.4779   1.4396
 OTJ  C6    C   CR16  0  -0.231    7.4556  -0.9134   1.7607
 OTJ  C7    C   CR16  0  -0.283    6.6608   0.7617   0.2159
 OTJ  C8    C   CR15  0   0.103    4.1076  -3.3361   0.5047
 OTJ  C9    C   CR6   0   0.036   -4.1952   0.9893   0.0824
 OTJ  C10   C   CR6   0   0.111    5.6922  -0.1046  -0.2738
 OTJ  C11   C   CR6   0   0.258    5.6257  -1.3970   0.2609
 OTJ  C12   C   CR6   0   0.360   -6.4243  -0.6444   0.6626
 OTJ  C13   C   CR6   0  -0.026    7.5243   0.3594   1.2242
 OTJ  C14   C   CR5   0   0.217   -3.0332   1.8038  -0.2677
 OTJ  C15   C   CR5   0   0.124   -2.7342   3.1144   0.0128
 OTJ  C16   C   CR5   0   0.400   -1.1522   2.2523  -1.2168
 OTJ  C17   C   C     0   0.580    2.3722   1.2604  -1.6791
 OTJ  C18   C   C     0   0.749   -8.0527  -2.4978   0.4324
 OTJ  C19   C   CH3   0  -0.418   -9.8136  -4.0473   0.5849
 OTJ  C20   C   CH2   0  -0.497    4.7167   0.3762  -1.3114
 OTJ  C21   C   CH2   0  -0.325    0.1187   2.1434  -1.9838
 OTJ  C22   C   CH2   0  -0.581    3.3741   0.7255  -0.6764
 OTJ  N23   N   N     0  -0.306    3.6258  -4.2453  -0.2383
 OTJ  N24   N   N     0  -0.451   -2.0235   1.2954  -1.0388
 OTJ  N25   N   NR15  0  -0.363    3.8015  -3.7608  -1.5530
 OTJ  N26   N   NR15  0  -0.326    4.8985  -2.8523  -1.5120
 OTJ  N27   N   NR15  0  -0.597   -1.5442   3.3817  -0.5895
 OTJ  N28   N   NR5   0  -0.444    4.6505  -2.2873  -0.2270
 OTJ  N29   N   NH1   0  -0.768   -7.5508  -1.3824   1.0237
 OTJ  N30   N   NH1   0  -0.648    1.1736   1.5828  -1.1621
 OTJ  O31   O   O     0  -0.500    2.6209   1.3926  -2.8686
 OTJ  O32   O   O     0  -0.492   -7.5955  -3.0629  -0.5349
 OTJ  O33   O   O2    0  -0.477   -9.1459  -2.8916   1.0839
 OTJ  CL3   CL  CL    0  -0.125    8.7089   1.4753   1.8184
 OTJ  CL5   CL  CL    0  -0.098   -3.5771   4.3325   0.8480
 OTJ  H1    H   HCR6  0   0.254   -3.8556  -0.3995  -1.5157
 OTJ  H4    H   HCR6  0   0.280   -5.7617  -1.8087  -1.0326
 OTJ  H2    H   HCR6  0   0.244   -4.8479   2.1209   1.8058
 OTJ  H5    H   HCR6  0   0.271   -6.7620   0.7284   2.2837
 OTJ  H6    H   HCR6  0   0.285    8.1330  -1.2276   2.5426
 OTJ  H7    H   HCR6  0   0.277    6.7295   1.7648  -0.1853
 OTJ  H8    H   HCR5  0   0.309    4.0357  -3.3166   1.5820
 OTJ  H201  H   HCH2  0   0.257    5.1293   1.2575  -1.8041
 OTJ  H202  H   HCH2  0   0.262    4.5802  -0.3824  -2.0813
 OTJ  H29   H   HNH1  0   0.417   -8.0641  -1.0328   1.8196
 OTJ  H27   H   HNR5  0   0.432   -1.0581   4.2666  -0.5773
 OTJ  H211  H   HCH2  0   0.272   -0.0570   1.5031  -2.8492
 OTJ  H212  H   HCH2  0   0.265    0.4061   3.1269  -2.3650
 OTJ  H221  H   HCH2  0   0.278    3.5129   1.4733   0.1100
 OTJ  H222  H   HCH2  0   0.281    2.9478  -0.1544  -0.1872
 OTJ  H30   H   HNH1  0   0.408    1.0244   1.4973  -0.1696
 OTJ  H191  H   HCH3  0   0.253  -10.6518  -4.2160   1.2547
 OTJ  H192  H   HCH3  0   0.239  -10.1891  -3.8878  -0.4257
 OTJ  H193  H   HCH3  0   0.239   -9.1656  -4.9232   0.5946
 OTJ  H25   H   HNR5  0   0.391    4.0461  -4.5290  -2.1657
 OTJ  H26   H   HNR5  0   0.349    5.7654  -3.4038  -1.4146
 OTJ  H3    H   HCR6  0   0.282    6.4691  -2.8024   1.6503

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 OTJ  C1   C4    aromatic  1.385  0.020  1.385
 OTJ  C1   C9    aromatic  1.395  0.020  1.395
 OTJ  C2   C5    aromatic  1.382  0.020  1.382
 OTJ  C2   C9    aromatic  1.396  0.020  1.396
 OTJ  C3   C6    aromatic  1.387  0.020  1.387
 OTJ  C3   C11   aromatic  1.390  0.020  1.390
 OTJ  C4   C12   aromatic  1.395  0.020  1.395
 OTJ  C5   C12   aromatic  1.396  0.020  1.396
 OTJ  C6   C13   aromatic  1.383  0.020  1.383
 OTJ  C7   C10   aromatic  1.389  0.020  1.389
 OTJ  C7   C13   aromatic  1.387  0.020  1.387
 OTJ  C8   N23   double    1.269  0.020  1.269
 OTJ  C8   N28   single    1.389  0.020  1.389
 OTJ  C9   C14   single    1.462  0.020  1.462
 OTJ  C10  C11   aromatic  1.400  0.020  1.400
 OTJ  C10  C20   single    1.503  0.020  1.503
 OTJ  C11  N28   single    1.408  0.020  1.408
 OTJ  C12  N29   single    1.394  0.020  1.394
 OTJ  C13  CL3   single    1.733  0.020  1.733
 OTJ  C14  C15   aromatic  1.373  0.020  1.373
 OTJ  C14  N24   aromatic  1.368  0.020  1.368
 OTJ  C15  N27   aromatic  1.360  0.020  1.360
 OTJ  C15  CL5   single    1.701  0.020  1.701
 OTJ  C16  C21   single    1.488  0.020  1.488
 OTJ  C16  N24   aromatic  1.306  0.020  1.306
 OTJ  C16  N27   aromatic  1.350  0.020  1.350
 OTJ  C17  C22   single    1.515  0.020  1.515
 OTJ  C17  N30   single    1.345  0.020  1.345
 OTJ  C17  O31   double    1.222  0.020  1.222
 OTJ  C18  N29   single    1.359  0.020  1.359
 OTJ  C18  O32   double    1.210  0.020  1.210
 OTJ  C18  O33   single    1.332  0.020  1.332
 OTJ  C19  O33   single    1.425  0.020  1.425
 OTJ  C20  C22   single    1.526  0.020  1.526
 OTJ  C21  N30   single    1.450  0.020  1.450
 OTJ  N23  N25   single    1.412  0.020  1.412
 OTJ  N25  N26   single    1.425  0.020  1.425
 OTJ  N26  N28   single    1.425  0.020  1.425
 OTJ  C1   H1    single    0.930  0.020  1.080
 OTJ  C4   H4    single    0.930  0.020  1.080
 OTJ  C2   H2    single    0.930  0.020  1.080
 OTJ  C5   H5    single    0.930  0.020  1.080
 OTJ  C3   H3    single    0.930  0.020  1.080
 OTJ  C6   H6    single    0.930  0.020  1.080
 OTJ  C7   H7    single    0.930  0.020  1.080
 OTJ  C8   H8    single    0.930  0.020  1.080
 OTJ  C20  H201  single    0.970  0.020  1.090
 OTJ  C20  H202  single    0.970  0.020  1.090
 OTJ  N29  H29   single    0.860  0.020  1.020
 OTJ  N27  H27   single    0.860  0.020  1.020
 OTJ  C21  H211  single    0.970  0.020  1.090
 OTJ  C21  H212  single    0.970  0.020  1.090
 OTJ  C22  H221  single    0.970  0.020  1.090
 OTJ  C22  H222  single    0.970  0.020  1.090
 OTJ  N30  H30   single    0.860  0.020  1.020
 OTJ  C19  H191  single    0.970  0.020  1.090
 OTJ  C19  H192  single    0.970  0.020  1.090
 OTJ  C19  H193  single    0.970  0.020  1.090
 OTJ  N25  H25   single    0.890  0.020  1.040
 OTJ  N26  H26   single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 OTJ  H1    C1   C9    119.41  3.000
 OTJ  H1    C1   C4    118.35  3.000
 OTJ  C9    C1   C4    122.24  3.000
 OTJ  H2    C2   C9    121.10  3.000
 OTJ  H2    C2   C5    117.90  3.000
 OTJ  C9    C2   C5    120.99  3.000
 OTJ  H3    C3   C11   120.12  3.000
 OTJ  H3    C3   C6    119.05  3.000
 OTJ  C11   C3   C6    120.83  3.000
 OTJ  H4    C4   C12   121.26  3.000
 OTJ  H4    C4   C1    118.88  3.000
 OTJ  C12   C4   C1    119.86  3.000
 OTJ  H5    C5   C12   119.74  3.000
 OTJ  H5    C5   C2    119.08  3.000
 OTJ  C12   C5   C2    121.17  3.000
 OTJ  H6    C6   C13   121.12  3.000
 OTJ  H6    C6   C3    120.34  3.000
 OTJ  C13   C6   C3    118.53  3.000
 OTJ  H7    C7   C13   119.91  3.000
 OTJ  H7    C7   C10   119.45  3.000
 OTJ  C13   C7   C10   120.64  3.000
 OTJ  H8    C8   N28   122.53  3.000
 OTJ  H8    C8   N23   124.87  3.000
 OTJ  N28   C8   N23   112.38  3.000
 OTJ  C14   C9   C2    123.34  3.000
 OTJ  C14   C9   C1    119.32  3.000
 OTJ  C2    C9   C1    117.34  3.000
 OTJ  C20   C10  C11   121.87  3.000
 OTJ  C20   C10  C7    119.77  3.000
 OTJ  C11   C10  C7    118.31  3.000
 OTJ  N28   C11  C10   118.97  3.000
 OTJ  N28   C11  C3    120.56  3.000
 OTJ  C10   C11  C3    120.47  3.000
 OTJ  N29   C12  C5    116.85  3.000
 OTJ  N29   C12  C4    124.77  3.000
 OTJ  C5    C12  C4    118.38  3.000
 OTJ  CL3   C13  C7    119.22  3.000
 OTJ  CL3   C13  C6    119.58  3.000
 OTJ  C7    C13  C6    121.20  3.000
 OTJ  N24   C14  C15   108.00  3.000
 OTJ  N24   C14  C9    120.97  3.000
 OTJ  C15   C14  C9    131.00  3.000
 OTJ  CL5   C15  N27   120.69  3.000
 OTJ  CL5   C15  C14   132.53  3.000
 OTJ  N27   C15  C14   106.71  3.000
 OTJ  N27   C16  N24   110.84  3.000
 OTJ  N27   C16  C21   123.27  3.000
 OTJ  N24   C16  C21   125.88  3.000
 OTJ  O31   C17  N30   121.98  3.000
 OTJ  O31   C17  C22   123.21  3.000
 OTJ  N30   C17  C22   114.81  3.000
 OTJ  O33   C18  O32   124.26  3.000
 OTJ  O33   C18  N29   109.45  3.000
 OTJ  O32   C18  N29   126.29  3.000
 OTJ  H193  C19  H192  109.32  3.000
 OTJ  H193  C19  H191  109.18  3.000
 OTJ  H192  C19  H191  109.19  3.000
 OTJ  H193  C19  O33   111.73  3.000
 OTJ  H192  C19  O33   111.56  3.000
 OTJ  H191  C19  O33   105.77  3.000
 OTJ  H202  C20  H201  106.91  3.000
 OTJ  H202  C20  C22   110.08  3.000
 OTJ  H201  C20  C22   109.63  3.000
 OTJ  H202  C20  C10   110.27  3.000
 OTJ  H201  C20  C10   108.95  3.000
 OTJ  C22   C20  C10   110.92  3.000
 OTJ  H212  C21  H211  107.08  3.000
 OTJ  H212  C21  N30   110.74  3.000
 OTJ  H211  C21  N30   109.87  3.000
 OTJ  H212  C21  C16   109.77  3.000
 OTJ  H211  C21  C16   108.31  3.000
 OTJ  N30   C21  C16   110.95  3.000
 OTJ  H222  C22  H221  106.14  3.000
 OTJ  H222  C22  C20   110.19  3.000
 OTJ  H221  C22  C20   110.12  3.000
 OTJ  H222  C22  C17   108.81  3.000
 OTJ  H221  C22  C17   108.56  3.000
 OTJ  C20   C22  C17   112.79  3.000
 OTJ  N25   N23  C8    104.60  3.000
 OTJ  C16   N24  C14   107.26  3.000
 OTJ  H25   N25  N26   108.37  3.000
 OTJ  H25   N25  N23   109.45  3.000
 OTJ  N26   N25  N23   106.72  3.000
 OTJ  H26   N26  N28   105.83  3.000
 OTJ  H26   N26  N25   107.98  3.000
 OTJ  N28   N26  N25    98.32  3.000
 OTJ  H27   N27  C16   126.80  3.000
 OTJ  H27   N27  C15   126.01  3.000
 OTJ  C16   N27  C15   107.18  3.000
 OTJ  N26   N28  C11   116.27  3.000
 OTJ  N26   N28  C8    104.10  3.000
 OTJ  C11   N28  C8    124.44  3.000
 OTJ  H29   N29  C18   116.08  3.000
 OTJ  H29   N29  C12   115.58  3.000
 OTJ  C18   N29  C12   128.34  3.000
 OTJ  H30   N30  C21   118.91  3.000
 OTJ  H30   N30  C17   119.38  3.000
 OTJ  C21   N30  C17   121.56  3.000
 OTJ  C19   O33  C18   116.94  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 OTJ  CONST_01  C5    C12  C4   C1      0.00   0.0  0
 OTJ  CONST_02  C5    C2   C9   C1      0.00   0.0  0
 OTJ  CONST_05  C4    C12  C5   C2      0.00   0.0  0
 OTJ  CONST_06  C4    C1   C9   C2      0.00   0.0  0
 OTJ  CONST_09  C7    C13  C6   C3      0.00   0.0  0
 OTJ  CONST_10  C7    C10  C11  C3      0.00   0.0  0
 OTJ  CONST_11  C14   C9   C1   C4    180.00   0.0  0
 OTJ  CONST_12  C14   C9   C2   C5    180.00   0.0  0
 OTJ  CONST_13  C10   C11  C3   C6      0.00   0.0  0
 OTJ  CONST_14  C10   C7   C13  C6      0.00   0.0  0
 OTJ  CONST_15  C12   C4   C1   C9      0.00   0.0  0
 OTJ  CONST_16  C12   C5   C2   C9      0.00   0.0  0
 OTJ  CONST_17  N27   C15  C14  C9    180.00   0.0  0
 OTJ  CONST_18  C16   N24  C14  C9    180.00   0.0  0
 OTJ  CONST_19  C13   C6   C3   C11     0.00   0.0  0
 OTJ  CONST_20  C13   C7   C10  C11     0.00   0.0  0
 OTJ  CONST_21  C16   N27  C15  C14     0.00   0.0  0
 OTJ  CONST_22  N27   C16  N24  C14     0.00   0.0  0
 OTJ  CONST_23  C16   N24  C14  C15     0.00   0.0  0
 OTJ  CONST_24  N24   C16  N27  C15     0.00   0.0  0
 OTJ  CONST_25  N27   C15  C14  N24     0.00   0.0  0
 OTJ  CONST_26  N28   C11  C3   C6    180.00   0.0  0
 OTJ  CONST_27  N28   C11  C10  C7    180.00   0.0  0
 OTJ  CONST_31  N25   N26  N28  C11   180.00   0.0  0
 OTJ  CONST_34  N28   C8   N23  N25     0.00   0.0  0
 OTJ  CONST_35  N29   C12  C4   C1    180.00   0.0  0
 OTJ  CONST_36  N29   C12  C5   C2    180.00   0.0  0
 OTJ  CONST_37  CL3   C13  C6   C3    180.00   0.0  0
 OTJ  CONST_38  C20   C10  C11  C3    180.00   0.0  0
 OTJ  CONST_39  CL5   C15  C14  C9      0.00   0.0  0
 OTJ  CONST_40  CL3   C13  C7   C10   180.00   0.0  0
 OTJ  CONST_41  C20   C10  C7   C13   180.00   0.0  0
 OTJ  CONST_42  C21   C16  N24  C14   180.00   0.0  0
 OTJ  CONST_43  C21   C16  N27  C15   180.00   0.0  0
 OTJ  CONST_44  CL5   C15  N27  C16   180.00   0.0  0
 OTJ  CONST_45  N28   C11  C10  C20     0.00   0.0  0
 OTJ  CONST_46  CL5   C15  C14  N24   180.00   0.0  0
 OTJ  CONST_47  H2    C2   C9   C1    180.00   0.0  0
 OTJ  CONST_48  H1    C1   C9   C2    180.00   0.0  0
 OTJ  CONST_49  H5    C5   C12  C4    180.00   0.0  0
 OTJ  CONST_50  H4    C4   C12  C5    180.00   0.0  0
 OTJ  CONST_51  H7    C7   C13  C6    180.00   0.0  0
 OTJ  CONST_52  H6    C6   C13  C7    180.00   0.0  0
 OTJ  CONST_53  H3    C3   C11  C10   180.00   0.0  0
 OTJ  CONST_54  H27   N27  C15  C14   180.00   0.0  0
 OTJ  CONST_56  C18   N29  C12  C4      0.00   0.0  0
 OTJ  CONST_57  C18   N29  C12  C5    180.00   0.0  0
 OTJ  CONST_58  H29   N29  C12  C4    180.00   0.0  0
 OTJ  CONST_59  O32   C18  N29  C12     0.00   0.0  0
 OTJ  CONST_60  O33   C18  N29  C12   180.00   0.0  0
 OTJ  CONST_61  C22   C17  N30  C21   180.00   0.0  0
 OTJ  CONST_62  O31   C17  N30  C21     0.00   0.0  0
 OTJ  CONST_63  H30   N30  C17  C22     0.00   0.0  0
 OTJ  Var_01    C8    N28  C11  C3     27.03  30.0  2
 OTJ  Var_02    C22   C20  C10  C7   -100.44  30.0  2
 OTJ  Var_03    N30   C21  C16  N24   -83.57  30.0  2
 OTJ  Var_04    C17   C22  C20  C10   178.05  30.0  3
 OTJ  Var_05    C17   N30  C21  C16   172.93  30.0  3
 OTJ  Var_06    N29   C18  O33  C19   179.32  30.0  1
 OTJ  Var_07    N30   C17  C22  C20  -179.94  30.0  1
 OTJ  Var_08    H191  C19  O33  C18   178.72  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OTJ  plan-1  C8   0.020
 OTJ  plan-1  C11  0.020
 OTJ  plan-1  N23  0.020
 OTJ  plan-1  N25  0.020
 OTJ  plan-1  N26  0.020
 OTJ  plan-1  N28  0.020
 OTJ  plan-1  H8   0.020
 OTJ  plan-1  H25  0.020
 OTJ  plan-1  H26  0.020
 OTJ  plan-2  C18  0.020
 OTJ  plan-2  N29  0.020
 OTJ  plan-2  O32  0.020
 OTJ  plan-2  O33  0.020
 OTJ  plan-3  C9   0.020
 OTJ  plan-3  C14  0.020
 OTJ  plan-3  C15  0.020
 OTJ  plan-3  C16  0.020
 OTJ  plan-3  C21  0.020
 OTJ  plan-3  N24  0.020
 OTJ  plan-3  N27  0.020
 OTJ  plan-3  CL5  0.020
 OTJ  plan-3  H27  0.020
 OTJ  plan-4  C1   0.020
 OTJ  plan-4  C2   0.020
 OTJ  plan-4  C4   0.020
 OTJ  plan-4  C5   0.020
 OTJ  plan-4  C9   0.020
 OTJ  plan-4  C12  0.020
 OTJ  plan-4  C14  0.020
 OTJ  plan-4  N29  0.020
 OTJ  plan-4  H1   0.020
 OTJ  plan-4  H4   0.020
 OTJ  plan-4  H2   0.020
 OTJ  plan-4  H5   0.020
 OTJ  plan-5  C3   0.020
 OTJ  plan-5  C6   0.020
 OTJ  plan-5  C7   0.020
 OTJ  plan-5  C10  0.020
 OTJ  plan-5  C11  0.020
 OTJ  plan-5  C13  0.020
 OTJ  plan-5  C20  0.020
 OTJ  plan-5  N28  0.020
 OTJ  plan-5  CL3  0.020
 OTJ  plan-5  H6   0.020
 OTJ  plan-5  H7   0.020
 OTJ  plan-5  H3   0.020
 OTJ  plan-6  C17  0.020
 OTJ  plan-6  C21  0.020
 OTJ  plan-6  C22  0.020
 OTJ  plan-6  N30  0.020
 OTJ  plan-6  O31  0.020
 OTJ  plan-6  H30  0.020
 OTJ  plan-7  C12  0.020
 OTJ  plan-7  C18  0.020
 OTJ  plan-7  N29  0.020
 OTJ  plan-7  H29  0.020

